MMsINC Database Search


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MMsINC code: MMs00269679

Type: Neutral
Formula: C₁₆H₁₉N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)CNCCc1ccccc1)C

InChI:

InChI=1/C16H19N5O2/c1-20-14-13(15(22)21(2)16(20)23)18-12(19-14)10-17-9-8-11-6-4-3-5-7-11/h3-7,17H,8-10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.89017 kcal/mol

Physical Properties
Molecular Weight: 313.361 g/mol	logS: -2.19601	SlogP: 1.65017	Reactive groups: 0

Topological Properties
Globularity: 0.0254755	Sterimol/B1: 1.969	Sterimol/B2: 2.97179	Sterimol/B3: 3.41863
Sterimol/B4: 7.16691	Sterimol/L: 18.8884

Surface and Volume Properties
Accessible surface: 587.907	Positive charged surface: 422.66	Negative charged surface: 165.247	Volume: 298.25
Hydrophobic surface: 438.144	Hydrophilic surface: 149.763

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00269680
ASINEX-ZINC02346271